4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine

C33H44ClF2N5 — CID 176712597

About 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine

4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine (PubChem CID 176712597) has the molecular formula C33H44ClF2N5 and a molecular weight of 584.20 g/mol. Its IUPAC name is 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine.

Molecular Properties

• Compound Name: 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
• PubChem CID: 176712597
• Molecular Formula: C33H44ClF2N5
• Molecular Weight: 584.20 g/mol
• Exact Mass: 583.33
• IUPAC Name: 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
• SMILES: CC1CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4c(Cl)cc(N)c(F)c42)C3)CC1
• InChI: InChI=1S/C33H44ClF2N5/c1-21-5-3-14-40(16-9-21)31-24-7-12-32(10-2-6-23-25(34)17-26(37)30(36)29(23)32)19-27(24)38-28(39-31)8-13-33-11-4-15-41(33)20-22(35)18-33/h17,21-22H,2-16,18-20,37H2,1H3
• InChIKey: ZXJHRDWFZHLYSG-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 58.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.20
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine?

The IUPAC name of 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine (CID 176712597) is 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine.

What is the SMILES notation for 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine?

The canonical SMILES for 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine is CC1CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4c(Cl)cc(N)c(F)c42)C3)CC1.

What is the InChIKey of 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine?

The InChIKey is ZXJHRDWFZHLYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClF2N5/c1-21-5-3-14-40(16-9-21)31-24-7-12-32(10-2-6-23-25(34)17-26(37)30(36)29(23)32)19-27(24)38-28(39-31)8-13-33-11-4-15-41(33)20-22(35)18-33/h17,21-22H,2-16,18-20,37H2,1H3.

What are the key properties of 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine?

4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine has a molecular weight of 584.20 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine is sourced from PubChem (CID 176712597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).